N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

C19H18BrN5O3S2 — CID 166358655

IUPACN-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOc1ccc(Br)c2sc(NC(=O)C(C)NC(=O)c3cc4c(C)nn(C)c4s3)nc12
InChIInChI=1S/C19H18BrN5O3S2/c1-8-10-7-13(29-18(10)25(3)24-8)17(27)21-9(2)16(26)23-19-22-14-12(28-4)6-5-11(20)15(14)30-19/h5-7,9H,1-4H3,(H,21,27)(H,22,23,26)
InChIKeyNOUFCDHLASDDAA-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.08
Rot. Bonds5

About N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 166358655) has the molecular formula C19H18BrN5O3S2 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID166358655
Molecular FormulaC19H18BrN5O3S2
Molecular Weight508.42 g/mol
Exact Mass507.00
IUPAC NameN-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOc1ccc(Br)c2sc(NC(=O)C(C)NC(=O)c3cc4c(C)nn(C)c4s3)nc12
InChIInChI=1S/C19H18BrN5O3S2/c1-8-10-7-13(29-18(10)25(3)24-8)17(27)21-9(2)16(26)23-19-22-14-12(28-4)6-5-11(20)15(14)30-19/h5-7,9H,1-4H3,(H,21,27)(H,22,23,26)
InChIKeyNOUFCDHLASDDAA-UHFFFAOYSA-N
XLogP4.08
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide with MolForge

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Related Compounds

2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119212029
(2R)-2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoic acid
CID 54990433
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
CID 119171583
N-(3-chloro-4-methoxyphenyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51304588
1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176695
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 41399014
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119588852
N-[1-[3-(aminomethyl)pentan-3-ylamino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119572119
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 16599345
1,3-dimethyl-N-[(2R)-1-oxo-1-(2,2,3,3-tetramethylazetidin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 99813522
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51305037
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119459657

Frequently Asked Questions

What is the IUPAC name of N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (CID 166358655) is N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is COc1ccc(Br)c2sc(NC(=O)C(C)NC(=O)c3cc4c(C)nn(C)c4s3)nc12.
What is the InChIKey of N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NOUFCDHLASDDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S2/c1-8-10-7-13(29-18(10)25(3)24-8)17(27)21-9(2)16(26)23-19-22-14-12(28-4)6-5-11(20)15(14)30-19/h5-7,9H,1-4H3,(H,21,27)(H,22,23,26).
What are the key properties of N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 166358655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).