N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C24H20N4O3S — CID 42919974

IUPACN-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1nc2cc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)ccc2o1
InChIInChI=1S/C24H20N4O3S/c1-14-26-19-12-16(8-9-21(19)31-14)27-23(29)20(28-24(30)22-7-4-10-32-22)11-15-13-25-18-6-3-2-5-17(15)18/h2-10,12-13,20,25H,11H2,1H3,(H,27,29)(H,28,30)
InChIKeyBLGKYQOZTMNONI-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.66
Rot. Bonds6

About N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 42919974) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID42919974
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1nc2cc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)ccc2o1
InChIInChI=1S/C24H20N4O3S/c1-14-26-19-12-16(8-9-21(19)31-14)27-23(29)20(28-24(30)22-7-4-10-32-22)11-15-13-25-18-6-3-2-5-17(15)18/h2-10,12-13,20,25H,11H2,1H3,(H,27,29)(H,28,30)
InChIKeyBLGKYQOZTMNONI-UHFFFAOYSA-N
XLogP4.66
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
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N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]thiophene-2-carboxamide
CID 40797397
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CID 2317424
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
N-[(2R)-3-(1H-indol-3-yl)-1-[(1-methylpyrazol-3-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 26288160
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
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CID 4557310
N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 60515010
N-[3-(1H-indol-3-yl)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46555681
N-[(2S)-1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 2465140
N-[1-[2-(3,4-dihydro-2H-pyrrol-5-yl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
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CID 46424980

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 42919974) is N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1nc2cc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)ccc2o1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is BLGKYQOZTMNONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-14-26-19-12-16(8-9-21(19)31-14)27-23(29)20(28-24(30)22-7-4-10-32-22)11-15-13-25-18-6-3-2-5-17(15)18/h2-10,12-13,20,25H,11H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42919974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).