4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide

C21H22ClN5O3S — CID 162648614

IUPAC4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1cnn(-c2csc(C(=O)NCC3CCOCC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C21H22ClN5O3S/c22-17-3-1-2-4-18(17)26-21(29)25-15-11-24-27(12-15)16-9-19(31-13-16)20(28)23-10-14-5-7-30-8-6-14/h1-4,9,11-14H,5-8,10H2,(H,23,28)(H2,25,26,29)
InChIKeyLIWQYJBFPZCBRH-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.39
Rot. Bonds6

About 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide

4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 162648614) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide
PubChem CID162648614
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1cnn(-c2csc(C(=O)NCC3CCOCC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C21H22ClN5O3S/c22-17-3-1-2-4-18(17)26-21(29)25-15-11-24-27(12-15)16-9-19(31-13-16)20(28)23-10-14-5-7-30-8-6-14/h1-4,9,11-14H,5-8,10H2,(H,23,28)(H2,25,26,29)
InChIKeyLIWQYJBFPZCBRH-UHFFFAOYSA-N
XLogP4.39
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide (CID 162648614) is 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide is O=C(Nc1cnn(-c2csc(C(=O)NCC3CCOCC3)c2)c1)Nc1ccccc1Cl.
What is the InChIKey of 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is LIWQYJBFPZCBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c22-17-3-1-2-4-18(17)26-21(29)25-15-11-24-27(12-15)16-9-19(31-13-16)20(28)23-10-14-5-7-30-8-6-14/h1-4,9,11-14H,5-8,10H2,(H,23,28)(H2,25,26,29).
What are the key properties of 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide?
4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 162648614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).