(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide

C23H23N5O3S — CID 162688071

IUPAC(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCOC[C@@H]3CO)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C23H23N5O3S/c1-14-8-18(9-15(2)25-14)21-20(17-5-3-4-16(10-17)11-24)26-22(32-21)27-23(30)28-6-7-31-13-19(28)12-29/h3-5,8-10,19,29H,6-7,12-13H2,1-2H3,(H,26,27,30)/t19-/m0/s1
InChIKeyZTHKJWSSLGQOEJ-IBGZPJMESA-N
MW449.54 g/mol
LogP3.59
Rot. Bonds4

About (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide

(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide (PubChem CID 162688071) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide
PubChem CID162688071
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCOC[C@@H]3CO)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C23H23N5O3S/c1-14-8-18(9-15(2)25-14)21-20(17-5-3-4-16(10-17)11-24)26-22(32-21)27-23(30)28-6-7-31-13-19(28)12-29/h3-5,8-10,19,29H,6-7,12-13H2,1-2H3,(H,26,27,30)/t19-/m0/s1
InChIKeyZTHKJWSSLGQOEJ-IBGZPJMESA-N
XLogP3.59
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide?
The IUPAC name of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide (CID 162688071) is (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide?
The canonical SMILES for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCOC[C@@H]3CO)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide?
The InChIKey is ZTHKJWSSLGQOEJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14-8-18(9-15(2)25-14)21-20(17-5-3-4-16(10-17)11-24)26-22(32-21)27-23(30)28-6-7-31-13-19(28)12-29/h3-5,8-10,19,29H,6-7,12-13H2,1-2H3,(H,26,27,30)/t19-/m0/s1.
What are the key properties of (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide?
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)morpholine-4-carboxamide is sourced from PubChem (CID 162688071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).