N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide

C29H29N5O4S — CID 84973074

IUPACN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C29H29N5O4S/c35-27(21-6-4-20(5-7-21)25-17-30-18-38-25)31-16-19-2-1-3-22(14-19)28(36)33-29-32-24-9-8-23(15-26(24)39-29)34-10-12-37-13-11-34/h1-7,14,17-18,23H,8-13,15-16H2,(H,31,35)(H,32,33,36)/t23-/m0/s1
InChIKeyHJFVYDJAEFHGGT-QHCPKHFHSA-N
MW543.65 g/mol
LogP4.17
Rot. Bonds7

About N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide

N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide (PubChem CID 84973074) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
PubChem CID84973074
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C29H29N5O4S/c35-27(21-6-4-20(5-7-21)25-17-30-18-38-25)31-16-19-2-1-3-22(14-19)28(36)33-29-32-24-9-8-23(15-26(24)39-29)34-10-12-37-13-11-34/h1-7,14,17-18,23H,8-13,15-16H2,(H,31,35)(H,32,33,36)/t23-/m0/s1
InChIKeyHJFVYDJAEFHGGT-QHCPKHFHSA-N
XLogP4.17
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide with MolForge

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Related Compounds

N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 56599753
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
CID 56600748
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 84973062
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
CID 84973065
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598442
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 84973059
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 88561535
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 88591182
5-phenyl-N-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)oxazole-2-carboxamide
CID 76145304
2,6-difluoro-N-(4-methyl-5-(2-methyl-5-(oxazol-2-yl)phenyl)thiazol-2-yl)benzamide
CID 24765025
2,6-difluoro-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide
CID 58164896
2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide
CID 143651551

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
The IUPAC name of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide (CID 84973074) is N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide is O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-c2cnco2)cc1.
What is the InChIKey of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
The InChIKey is HJFVYDJAEFHGGT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29N5O4S/c35-27(21-6-4-20(5-7-21)25-17-30-18-38-25)31-16-19-2-1-3-22(14-19)28(36)33-29-32-24-9-8-23(15-26(24)39-29)34-10-12-37-13-11-34/h1-7,14,17-18,23H,8-13,15-16H2,(H,31,35)(H,32,33,36)/t23-/m0/s1.
What are the key properties of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide?
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide has a molecular weight of 543.65 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 84973074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).