N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide

C18H26N6OS — CID 51959514

IUPACN-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide
SMILESC[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCNc3ncccn3)n2)C1
InChIInChI=1S/C18H26N6OS/c1-13-8-14(2)10-24(9-13)11-15-12-26-18(22-15)23-16(25)4-7-21-17-19-5-3-6-20-17/h3,5-6,12-14H,4,7-11H2,1-2H3,(H,19,20,21)(H,22,23,25)/t13-,14+
InChIKeyREZCNZBRZVUPHN-OKILXGFUSA-N
MW374.51 g/mol
LogP2.85
Rot. Bonds7

About N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide

N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide (PubChem CID 51959514) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide
PubChem CID51959514
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC NameN-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide
SMILESC[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCNc3ncccn3)n2)C1
InChIInChI=1S/C18H26N6OS/c1-13-8-14(2)10-24(9-13)11-15-12-26-18(22-15)23-16(25)4-7-21-17-19-5-3-6-20-17/h3,5-6,12-14H,4,7-11H2,1-2H3,(H,19,20,21)(H,22,23,25)/t13-,14+
InChIKeyREZCNZBRZVUPHN-OKILXGFUSA-N
XLogP2.85
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420
N-[4-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 46430396
N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 30190106
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 30192496
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 46445802
4-chloro-N-[2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 42934456
2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 25485196
2-(4-cyanophenoxy)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 25486653
3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 30192815
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188973
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188976
3-acetamido-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 42933436

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide?
The IUPAC name of N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide (CID 51959514) is N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide.
What is the SMILES notation for N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide?
The canonical SMILES for N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide is C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCNc3ncccn3)n2)C1.
What is the InChIKey of N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide?
The InChIKey is REZCNZBRZVUPHN-OKILXGFUSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-13-8-14(2)10-24(9-13)11-15-12-26-18(22-15)23-16(25)4-7-21-17-19-5-3-6-20-17/h3,5-6,12-14H,4,7-11H2,1-2H3,(H,19,20,21)(H,22,23,25)/t13-,14+.
What are the key properties of N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide?
N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide has a molecular weight of 374.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide is sourced from PubChem (CID 51959514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).