N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide

C22H28N4O3S — CID 98077259

IUPACN-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)NCC2CCC([C@@H](NC(=O)C3CC3)c3nccs3)CC2)ccc1=O
InChIInChI=1S/C22H28N4O3S/c1-26-13-17(8-9-18(26)27)20(28)24-12-14-2-4-15(5-3-14)19(22-23-10-11-30-22)25-21(29)16-6-7-16/h8-11,13-16,19H,2-7,12H2,1H3,(H,24,28)(H,25,29)/t14?,15?,19-/m1/s1
InChIKeyGSTPUHTXZGCRHZ-JFIBYHEFSA-N
MW428.56 g/mol
LogP2.65
Rot. Bonds7

About N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide

N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 98077259) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID98077259
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)NCC2CCC([C@@H](NC(=O)C3CC3)c3nccs3)CC2)ccc1=O
InChIInChI=1S/C22H28N4O3S/c1-26-13-17(8-9-18(26)27)20(28)24-12-14-2-4-15(5-3-14)19(22-23-10-11-30-22)25-21(29)16-6-7-16/h8-11,13-16,19H,2-7,12H2,1H3,(H,24,28)(H,25,29)/t14?,15?,19-/m1/s1
InChIKeyGSTPUHTXZGCRHZ-JFIBYHEFSA-N
XLogP2.65
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 98077259) is N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide is Cn1cc(C(=O)NCC2CCC([C@@H](NC(=O)C3CC3)c3nccs3)CC2)ccc1=O.
What is the InChIKey of N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is GSTPUHTXZGCRHZ-JFIBYHEFSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-26-13-17(8-9-18(26)27)20(28)24-12-14-2-4-15(5-3-14)19(22-23-10-11-30-22)25-21(29)16-6-7-16/h8-11,13-16,19H,2-7,12H2,1H3,(H,24,28)(H,25,29)/t14?,15?,19-/m1/s1.
What are the key properties of N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(R)-(cyclopropanecarbonylamino)-(1,3-thiazol-2-yl)methyl]cyclohexyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 98077259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).