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

C33H31N7O2S — CID 58190741

IUPACN-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCC1=NC(C)=C(CN2CCc3nc(CC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)C1
InChIInChI=1S/C33H31N7O2S/c1-3-23-13-22(19(2)35-23)17-40-12-11-25-29(18-40)43-30(36-25)15-28(41)24-9-6-10-26-31(24)38-33(37-26)39-32(42)27-14-20-7-4-5-8-21(20)16-34-27/h4-10,14,16H,3,11-13,15,17-18H2,1-2H3,(H2,37,38,39,42)
InChIKeyXVAAIOXUDAKBGF-UHFFFAOYSA-N
MW589.73 g/mol
LogP6.13
Rot. Bonds8

About N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190741) has the molecular formula C33H31N7O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190741
Molecular FormulaC33H31N7O2S
Molecular Weight589.73 g/mol
Exact Mass589.23
IUPAC NameN-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCC1=NC(C)=C(CN2CCc3nc(CC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)C1
InChIInChI=1S/C33H31N7O2S/c1-3-23-13-22(19(2)35-23)17-40-12-11-25-29(18-40)43-30(36-25)15-28(41)24-9-6-10-26-31(24)38-33(37-26)39-32(42)27-14-20-7-4-5-8-21(20)16-34-27/h4-10,14,16H,3,11-13,15,17-18H2,1-2H3,(H2,37,38,39,42)
InChIKeyXVAAIOXUDAKBGF-UHFFFAOYSA-N
XLogP6.13
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-(1-thieno(3,2-d)pyrimidin-4-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 23661638
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070571
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070574
N-(6-Benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]-4-thiazolecarboxamide
CID 25070901
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-2-carboxamide
CID 25232345
1-[(2R)-4-[4-(6-acetyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89725963
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44433805
2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 155551741
5-[4-(4-Methylpiperazin-1-yl)benzamido]-2-(quinolin-6-ylamino)thiazole-4-carboxamide
CID 72550629
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190741) is N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCC1=NC(C)=C(CN2CCc3nc(CC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)C1.
What is the InChIKey of N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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 XVAAIOXUDAKBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2S/c1-3-23-13-22(19(2)35-23)17-40-12-11-25-29(18-40)43-30(36-25)15-28(41)24-9-6-10-26-31(24)38-33(37-26)39-32(42)27-14-20-7-4-5-8-21(20)16-34-27/h4-10,14,16H,3,11-13,15,17-18H2,1-2H3,(H2,37,38,39,42).
What are the key properties of N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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 589.73 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-[(2-ethyl-5-methyl-3H-pyrrol-4-yl)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 58190741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).