N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea

C48H63N11O4S2 — CID 159828026

IUPACN-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea
SMILESCCCCNC(=O)C(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12.CCCNC(=O)NC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H32N6O2S.C24H31N5O2S/c1-3-8-25-23(32)28-18(13-17-15-26-20-7-5-4-6-19(17)20)14-21(31)22-16-27-24(33-22)30-11-9-29(2)10-12-30;1-2-3-8-26-23(31)17(13-18-15-27-20-7-5-4-6-19(18)20)14-21(30)22-16-28-24(32-22)29-11-9-25-10-12-29/h4-7,15-16,18,26H,3,8-14H2,1-2H3,(H2,25,28,32);4-7,15-17,25,27H,2-3,8-14H2,1H3,(H,26,31)
InChIKeyNNCDIRARMGDRQW-UHFFFAOYSA-N
MW922.24 g/mol
LogP6.65
Rot. Bonds19

About N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea

N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea (PubChem CID 159828026) has the molecular formula C48H63N11O4S2 and a molecular weight of 922.24 g/mol. Its IUPAC name is N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea.

Molecular Properties

Compound NameN-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea
PubChem CID159828026
Molecular FormulaC48H63N11O4S2
Molecular Weight922.24 g/mol
Exact Mass921.45
IUPAC NameN-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea
SMILESCCCCNC(=O)C(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12.CCCNC(=O)NC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H32N6O2S.C24H31N5O2S/c1-3-8-25-23(32)28-18(13-17-15-26-20-7-5-4-6-19(17)20)14-21(31)22-16-27-24(33-22)30-11-9-29(2)10-12-30;1-2-3-8-26-23(31)17(13-18-15-27-20-7-5-4-6-19(18)20)14-21(30)22-16-28-24(32-22)29-11-9-25-10-12-29/h4-7,15-16,18,26H,3,8-14H2,1-2H3,(H2,25,28,32);4-7,15-17,25,27H,2-3,8-14H2,1H3,(H,26,31)
InChIKeyNNCDIRARMGDRQW-UHFFFAOYSA-N
XLogP6.65
TPSA183.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500922.24
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea with MolForge

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Related Compounds

Minzasolmin
CID 118279413
N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507921
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60148496
[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60165804
[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60166354
US10975066, Example 9
CID 126509183
US10975066, Example 10
CID 126509973
(2S)-N-[(1R)-1-[5-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,3-thiazol-2-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 44384379
(2S)-N-[(1S)-1-[5-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,3-thiazol-2-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 44384380
US10975066, Example 18
CID 126509740
US10975066, Example 7
CID 126510032
US10975066, Example 23
CID 126510051

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea?
The IUPAC name of N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea (CID 159828026) is N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea.
What is the SMILES notation for N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea?
The canonical SMILES for N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea is CCCCNC(=O)C(CC(=O)c1cnc(N2CCNCC2)s1)Cc1c[nH]c2ccccc12.CCCNC(=O)NC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea?
The InChIKey is NNCDIRARMGDRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S.C24H31N5O2S/c1-3-8-25-23(32)28-18(13-17-15-26-20-7-5-4-6-19(17)20)14-21(31)22-16-27-24(33-22)30-11-9-29(2)10-12-30;1-2-3-8-26-23(31)17(13-18-15-27-20-7-5-4-6-19(18)20)14-21(30)22-16-28-24(32-22)29-11-9-25-10-12-29/h4-7,15-16,18,26H,3,8-14H2,1-2H3,(H2,25,28,32);4-7,15-17,25,27H,2-3,8-14H2,1H3,(H,26,31).
What are the key properties of N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea?
N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea has a molecular weight of 922.24 g/mol, XLogP of 6.65, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea is sourced from PubChem (CID 159828026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).