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

C19H27N7O2S — CID 71691847

IUPACN-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C19H27N7O2S/c1-13(15(27)24-17-23-14(12-29-17)19(2,3)4)22-18(28)26-10-8-25(9-11-26)16-20-6-5-7-21-16/h5-7,12-13H,8-11H2,1-4H3,(H,22,28)(H,23,24,27)/t13-/m0/s1
InChIKeyVJLCGAVRYYMLMT-ZDUSSCGKSA-N
MW417.54 g/mol
LogP2.09
Rot. Bonds4

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

N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 71691847) has the molecular formula C19H27N7O2S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID71691847
Molecular FormulaC19H27N7O2S
Molecular Weight417.54 g/mol
Exact Mass417.19
IUPAC NameN-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C19H27N7O2S/c1-13(15(27)24-17-23-14(12-29-17)19(2,3)4)22-18(28)26-10-8-25(9-11-26)16-20-6-5-7-21-16/h5-7,12-13H,8-11H2,1-4H3,(H,22,28)(H,23,24,27)/t13-/m0/s1
InChIKeyVJLCGAVRYYMLMT-ZDUSSCGKSA-N
XLogP2.09
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 71691847) is N-[(2S)-1-[(4-tert-butyl-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-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is VJLCGAVRYYMLMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N7O2S/c1-13(15(27)24-17-23-14(12-29-17)19(2,3)4)22-18(28)26-10-8-25(9-11-26)16-20-6-5-7-21-16/h5-7,12-13H,8-11H2,1-4H3,(H,22,28)(H,23,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 71691847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).