N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide

C17H23N3OS — CID 164632479

IUPACN-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC[C@H](C)N(Cc1ccncc1)C(=O)c1nc(C(C)C)cs1
InChIInChI=1S/C17H23N3OS/c1-5-13(4)20(10-14-6-8-18-9-7-14)17(21)16-19-15(11-22-16)12(2)3/h6-9,11-13H,5,10H2,1-4H3/t13-/m0/s1
InChIKeyYUQGRQIJILEEHS-ZDUSSCGKSA-N
MW317.46 g/mol
LogP4.10
Rot. Bonds6

About N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide

N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide (PubChem CID 164632479) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide
PubChem CID164632479
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC[C@H](C)N(Cc1ccncc1)C(=O)c1nc(C(C)C)cs1
InChIInChI=1S/C17H23N3OS/c1-5-13(4)20(10-14-6-8-18-9-7-14)17(21)16-19-15(11-22-16)12(2)3/h6-9,11-13H,5,10H2,1-4H3/t13-/m0/s1
InChIKeyYUQGRQIJILEEHS-ZDUSSCGKSA-N
XLogP4.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide (CID 164632479) is N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide is CC[C@H](C)N(Cc1ccncc1)C(=O)c1nc(C(C)C)cs1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is YUQGRQIJILEEHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-5-13(4)20(10-14-6-8-18-9-7-14)17(21)16-19-15(11-22-16)12(2)3/h6-9,11-13H,5,10H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide?
N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 164632479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).