N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C16H21N3O2S — CID 52902051

IUPACN-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)N[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C16H21N3O2S/c1-11-13(22-15(17-11)19-7-4-5-8-19)14(20)18-12-6-9-21-16(2,3)10-12/h4-5,7-8,12H,6,9-10H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyLTZSFFACPJCYTA-LBPRGKRZSA-N
MW319.43 g/mol
LogP2.93
Rot. Bonds3

About N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 52902051) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID52902051
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)N[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C16H21N3O2S/c1-11-13(22-15(17-11)19-7-4-5-8-19)14(20)18-12-6-9-21-16(2,3)10-12/h4-5,7-8,12H,6,9-10H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyLTZSFFACPJCYTA-LBPRGKRZSA-N
XLogP2.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 52902051) is N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is Cc1nc(-n2cccc2)sc1C(=O)N[C@H]1CCOC(C)(C)C1.
What is the InChIKey of N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is LTZSFFACPJCYTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-13(22-15(17-11)19-7-4-5-8-19)14(20)18-12-6-9-21-16(2,3)10-12/h4-5,7-8,12H,6,9-10H2,1-3H3,(H,18,20)/t12-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 52902051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).