N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C29H37N5O4S — CID 67048934

IUPACN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C29H37N5O4S/c1-18-15-34(25-23(35)16-38-26(18)25)28(37)24(20-5-3-4-6-20)31-27(36)21-9-7-19(8-10-21)22-17-39-29(30-22)33-13-11-32(2)12-14-33/h7-10,17-18,20,24-26H,3-6,11-16H2,1-2H3,(H,31,36)/t18-,24-,25+,26+/m0/s1
InChIKeyXAMRNQLCGRWPMJ-TYKYNWMQSA-N
MW551.71 g/mol
LogP2.67
Rot. Bonds6

About N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 67048934) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID67048934
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC NameN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C29H37N5O4S/c1-18-15-34(25-23(35)16-38-26(18)25)28(37)24(20-5-3-4-6-20)31-27(36)21-9-7-19(8-10-21)22-17-39-29(30-22)33-13-11-32(2)12-14-33/h7-10,17-18,20,24-26H,3-6,11-16H2,1-2H3,(H,31,36)/t18-,24-,25+,26+/m0/s1
InChIKeyXAMRNQLCGRWPMJ-TYKYNWMQSA-N
XLogP2.67
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-2-[(3aS,6R,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 25008376
N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 118104884
N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane
CID 160624066
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 44539219
N-[1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 67048700
N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 25008370
N-[(1S)-2-[(3aS,6S,6aR)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 25008888
N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 66930058
N-[1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 68683865
2-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 140563691
N-[(2S)-1-[(3aS,6S,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 67048972
N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 68683897

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 67048934) is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21.
What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is XAMRNQLCGRWPMJ-TYKYNWMQSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-18-15-34(25-23(35)16-38-26(18)25)28(37)24(20-5-3-4-6-20)31-27(36)21-9-7-19(8-10-21)22-17-39-29(30-22)33-13-11-32(2)12-14-33/h7-10,17-18,20,24-26H,3-6,11-16H2,1-2H3,(H,31,36)/t18-,24-,25+,26+/m0/s1.
What are the key properties of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 551.71 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 67048934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).