N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide

C31H29N5O2S — CID 44592581

IUPACN-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(CC(N)=O)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3CCc3ccccc3)s2)cc1
InChIInChI=1S/C31H29N5O2S/c1-21-9-11-23(12-10-21)25(19-30(32)37)34-31(38)29-14-13-28(39-29)27-18-26(24-8-5-16-33-20-24)35-36(27)17-15-22-6-3-2-4-7-22/h2-14,16,18,20,25H,15,17,19H2,1H3,(H2,32,37)(H,34,38)
InChIKeyCDMKKBNJUGNJOM-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.57
Rot. Bonds10

About N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide

N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 44592581) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
PubChem CID44592581
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC NameN-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(CC(N)=O)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3CCc3ccccc3)s2)cc1
InChIInChI=1S/C31H29N5O2S/c1-21-9-11-23(12-10-21)25(19-30(32)37)34-31(38)29-14-13-28(39-29)27-18-26(24-8-5-16-33-20-24)35-36(27)17-15-22-6-3-2-4-7-22/h2-14,16,18,20,25H,15,17,19H2,1H3,(H2,32,37)(H,34,38)
InChIKeyCDMKKBNJUGNJOM-UHFFFAOYSA-N
XLogP5.57
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (CID 44592581) is N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is Cc1ccc(C(CC(N)=O)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3CCc3ccccc3)s2)cc1.
What is the InChIKey of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is CDMKKBNJUGNJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S/c1-21-9-11-23(12-10-21)25(19-30(32)37)34-31(38)29-14-13-28(39-29)27-18-26(24-8-5-16-33-20-24)35-36(27)17-15-22-6-3-2-4-7-22/h2-14,16,18,20,25H,15,17,19H2,1H3,(H2,32,37)(H,34,38).
What are the key properties of N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(4-methylphenyl)-3-oxopropyl]-5-[1-(2-phenylethyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44592581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).