N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide

C21H20N4O4S — CID 42581326

IUPACN-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide
SMILESCOc1ccc(OC)c2[nH]c(C(=O)NCCC(=O)Nc3nc4ccccc4s3)cc12
InChIInChI=1S/C21H20N4O4S/c1-28-15-7-8-16(29-2)19-12(15)11-14(23-19)20(27)22-10-9-18(26)25-21-24-13-5-3-4-6-17(13)30-21/h3-8,11,23H,9-10H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyMPSVUKRWJGHEEV-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.55
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide

N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide (PubChem CID 42581326) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide
PubChem CID42581326
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide
SMILESCOc1ccc(OC)c2[nH]c(C(=O)NCCC(=O)Nc3nc4ccccc4s3)cc12
InChIInChI=1S/C21H20N4O4S/c1-28-15-7-8-16(29-2)19-12(15)11-14(23-19)20(27)22-10-9-18(26)25-21-24-13-5-3-4-6-17(13)30-21/h3-8,11,23H,9-10H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyMPSVUKRWJGHEEV-UHFFFAOYSA-N
XLogP3.55
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 42580675
N-(1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18134779
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
N-[3-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-2-methylbenzamide
CID 46616277
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
N-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide
CID 44753805
N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 46809326
N-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226248
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 2676970
N-(1,3-benzothiazol-2-yl)-2-chloro-4,5-dimethoxybenzamide
CID 54516374
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide (CID 42581326) is N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide is COc1ccc(OC)c2[nH]c(C(=O)NCCC(=O)Nc3nc4ccccc4s3)cc12.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide?
The InChIKey is MPSVUKRWJGHEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-28-15-7-8-16(29-2)19-12(15)11-14(23-19)20(27)22-10-9-18(26)25-21-24-13-5-3-4-6-17(13)30-21/h3-8,11,23H,9-10H2,1-2H3,(H,22,27)(H,24,25,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide?
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-4,7-dimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 42581326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).