N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C16H21N7O2S — CID 71964489

IUPACN-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C16H21N7O2S/c1-11-10-19-15(26-11)21-13(24)12(2)20-16(25)23-8-6-22(7-9-23)14-17-4-3-5-18-14/h3-5,10,12H,6-9H2,1-2H3,(H,20,25)(H,19,21,24)/t12-/m0/s1
InChIKeyMQIBGUCRMDZSQD-LBPRGKRZSA-N
MW375.46 g/mol
LogP1.10
Rot. Bonds4

About N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 71964489) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID71964489
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC NameN-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C16H21N7O2S/c1-11-10-19-15(26-11)21-13(24)12(2)20-16(25)23-8-6-22(7-9-23)14-17-4-3-5-18-14/h3-5,10,12H,6-9H2,1-2H3,(H,20,25)(H,19,21,24)/t12-/m0/s1
InChIKeyMQIBGUCRMDZSQD-LBPRGKRZSA-N
XLogP1.10
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 71964489) is N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is Cc1cnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ncccn3)CC2)s1.
What is the InChIKey of N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is MQIBGUCRMDZSQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-11-10-19-15(26-11)21-13(24)12(2)20-16(25)23-8-6-22(7-9-23)14-17-4-3-5-18-14/h3-5,10,12H,6-9H2,1-2H3,(H,20,25)(H,19,21,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 71964489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).