N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

C28H29N5O2S — CID 89362735

IUPACN-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCc1cc2[nH]nc(/C=C/c3cccc(NC(=O)NC4CCCC4)c3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C28H29N5O2S/c1-18-14-26-23(17-25(18)31-27(34)16-22-10-5-13-36-22)24(32-33-26)12-11-19-6-4-9-21(15-19)30-28(35)29-20-7-2-3-8-20/h4-6,9-15,17,20H,2-3,7-8,16H2,1H3,(H,31,34)(H,32,33)(H2,29,30,35)/b12-11+
InChIKeyNWVXVKIATFGQHX-VAWYXSNFSA-N
MW499.64 g/mol
LogP6.35
Rot. Bonds7

About N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 89362735) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID89362735
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCc1cc2[nH]nc(/C=C/c3cccc(NC(=O)NC4CCCC4)c3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C28H29N5O2S/c1-18-14-26-23(17-25(18)31-27(34)16-22-10-5-13-36-22)24(32-33-26)12-11-19-6-4-9-21(15-19)30-28(35)29-20-7-2-3-8-20/h4-6,9-15,17,20H,2-3,7-8,16H2,1H3,(H,31,34)(H,32,33)(H2,29,30,35)/b12-11+
InChIKeyNWVXVKIATFGQHX-VAWYXSNFSA-N
XLogP6.35
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-methyl-3-[(E)-2-[3-(pyridin-4-ylcarbamoylamino)phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 89362770
N-[6-methyl-3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 46886342
N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 89362685
N-[6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 59797224
1-cyclohexyl-3-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]urea
CID 54766879
pyridin-3-ylmethyl N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indol-3-yl]ethenyl]phenyl]carbamate
CID 143464033
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729
2-cyclopropyl-N-[6-fluoro-3-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]acetamide;N-[6-fluoro-3-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]furan-2-carboxamide;N-[6-fluoro-3-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 161400375
1-phenyl-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]urea
CID 86834875
1-cyclohexyl-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]urea
CID 110820715
N-cyclopentyl-2-(2,6-dimethyl-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3202609
N-[3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-2-thiophen-2-ylacetamide
CID 59797033

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 89362735) is N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is Cc1cc2[nH]nc(/C=C/c3cccc(NC(=O)NC4CCCC4)c3)c2cc1NC(=O)Cc1cccs1.
What is the InChIKey of N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is NWVXVKIATFGQHX-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-18-14-26-23(17-25(18)31-27(34)16-22-10-5-13-36-22)24(32-33-26)12-11-19-6-4-9-21(15-19)30-28(35)29-20-7-2-3-8-20/h4-6,9-15,17,20H,2-3,7-8,16H2,1H3,(H,31,34)(H,32,33)(H2,29,30,35)/b12-11+.
What are the key properties of N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 499.64 g/mol, XLogP of 6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 89362735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).