N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C19H19ClN4O2S — CID 11567583

IUPACN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NC(CO)Cc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C19H19ClN4O2S/c1-21-19-22-9-8-15(24-19)16-6-7-17(27-16)18(26)23-14(11-25)10-12-2-4-13(20)5-3-12/h2-9,14,25H,10-11H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyCKFLQZJUTVHFDX-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.23
Rot. Bonds7

About N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11567583) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11567583
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC NameN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NC(CO)Cc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C19H19ClN4O2S/c1-21-19-22-9-8-15(24-19)16-6-7-17(27-16)18(26)23-14(11-25)10-12-2-4-13(20)5-3-12/h2-9,14,25H,10-11H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyCKFLQZJUTVHFDX-UHFFFAOYSA-N
XLogP3.23
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11567583) is N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NC(CO)Cc3ccc(Cl)cc3)s2)n1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is CKFLQZJUTVHFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-21-19-22-9-8-15(24-19)16-6-7-17(27-16)18(26)23-14(11-25)10-12-2-4-13(20)5-3-12/h2-9,14,25H,10-11H2,1H3,(H,23,26)(H,21,22,24).
What are the key properties of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 402.91 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11567583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).