N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C27H27ClN4O2S — CID 163726715

IUPACN-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCC(N)CC2)cc1-c1ncccn1
InChIInChI=1S/C27H27ClN4O2S/c1-34-22-12-7-17(15-21(22)26-30-13-4-14-31-26)16-32(19-10-8-18(29)9-11-19)27(33)25-24(28)20-5-2-3-6-23(20)35-25/h2-7,12-15,18-19H,8-11,16,29H2,1H3
InChIKeyKWFNEULZOSWSDG-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.93
Rot. Bonds6

About N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 163726715) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID163726715
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC NameN-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCC(N)CC2)cc1-c1ncccn1
InChIInChI=1S/C27H27ClN4O2S/c1-34-22-12-7-17(15-21(22)26-30-13-4-14-31-26)16-32(19-10-8-18(29)9-11-19)27(33)25-24(28)20-5-2-3-6-23(20)35-25/h2-7,12-15,18-19H,8-11,16,29H2,1H3
InChIKeyKWFNEULZOSWSDG-UHFFFAOYSA-N
XLogP5.93
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 163726715) is N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCC(N)CC2)cc1-c1ncccn1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KWFNEULZOSWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-34-22-12-7-17(15-21(22)26-30-13-4-14-31-26)16-32(19-10-8-18(29)9-11-19)27(33)25-24(28)20-5-2-3-6-23(20)35-25/h2-7,12-15,18-19H,8-11,16,29H2,1H3.
What are the key properties of N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 163726715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).