N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C32H25FN6O2S — CID 58190889

IUPACN-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(Cc3ccc(F)cc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C32H25FN6O2S/c33-22-10-8-19(9-11-22)17-39-13-12-24-28(18-39)42-29(35-24)15-27(40)23-6-3-7-25-30(23)37-32(36-25)38-31(41)26-14-20-4-1-2-5-21(20)16-34-26/h1-11,14,16H,12-13,15,17-18H2,(H2,36,37,38,41)
InChIKeyQAUUSWFVNXYHOT-UHFFFAOYSA-N
MW576.66 g/mol
LogP5.94
Rot. Bonds7

About N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190889) has the molecular formula C32H25FN6O2S and a molecular weight of 576.66 g/mol. Its IUPAC name is N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190889
Molecular FormulaC32H25FN6O2S
Molecular Weight576.66 g/mol
Exact Mass576.17
IUPAC NameN-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(Cc3ccc(F)cc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C32H25FN6O2S/c33-22-10-8-19(9-11-22)17-39-13-12-24-28(18-39)42-29(35-24)15-27(40)23-6-3-7-25-30(23)37-32(36-25)38-31(41)26-14-20-4-1-2-5-21(20)16-34-26/h1-11,14,16H,12-13,15,17-18H2,(H2,36,37,38,41)
InChIKeyQAUUSWFVNXYHOT-UHFFFAOYSA-N
XLogP5.94
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-8-ylethanone
CID 117739351
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(4-phenylthiazol-2-yl)-1H-indole-7-carboxamide
CID 71597713
N-(6-Benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]-4-thiazolecarboxamide
CID 25070901
1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroquinolin-4-one
CID 89726111
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione
CID 89726266
5-[[4-(Imidazol-1-ylmethyl)benzoyl]amino]-2-(quinolin-4-ylamino)-1,3-thiazole-4-carboxamide
CID 118061135
5-[[4-(Imidazol-1-ylmethyl)benzoyl]amino]-2-(quinolin-6-ylamino)-1,3-thiazole-4-carboxamide
CID 118061209
5-[[4-(Imidazol-1-ylmethyl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide
CID 118061341
N-(4-methyl-1,3-thiazol-2-yl)-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 52920789
8-Benzo[b]thiophen-3-yl-quinoxaline-5-carboxylic acid [4-(4-methyl-piperazin-1-ylmethyl)-1H-imidazol-2-yl]-amide
CID 44515979
N-(4-methyl-1,3-thiazol-2-yl)-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide
CID 54582988
N-(4-methyl-1,3-thiazol-2-yl)-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 54584927

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190889) is N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(Cc3ccc(F)cc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is QAUUSWFVNXYHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O2S/c33-22-10-8-19(9-11-22)17-39-13-12-24-28(18-39)42-29(35-24)15-27(40)23-6-3-7-25-30(23)37-32(36-25)38-31(41)26-14-20-4-1-2-5-21(20)16-34-26/h1-11,14,16H,12-13,15,17-18H2,(H2,36,37,38,41).
What are the key properties of N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58190889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).