6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide

C16H18N4O3S — CID 95842641

IUPAC6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(C[C@@H]2COCCN(C(=O)c3cscn3)C2)n1
InChIInChI=1S/C16H18N4O3S/c17-15(21)13-3-1-2-12(19-13)6-11-7-20(4-5-23-8-11)16(22)14-9-24-10-18-14/h1-3,9-11H,4-8H2,(H2,17,21)/t11-/m0/s1
InChIKeyRDRBFHOBBYIIJI-NSHDSACASA-N
MW346.41 g/mol
LogP0.97
Rot. Bonds4

About 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide

6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (PubChem CID 95842641) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
PubChem CID95842641
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(C[C@@H]2COCCN(C(=O)c3cscn3)C2)n1
InChIInChI=1S/C16H18N4O3S/c17-15(21)13-3-1-2-12(19-13)6-11-7-20(4-5-23-8-11)16(22)14-9-24-10-18-14/h1-3,9-11H,4-8H2,(H2,17,21)/t11-/m0/s1
InChIKeyRDRBFHOBBYIIJI-NSHDSACASA-N
XLogP0.97
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 110269713
6-[[4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110269710
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125018974
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 124999156
[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110272129
[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 95848122
[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 125010829
pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961736
4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674305
6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 95840701
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166613031

Frequently Asked Questions

What is the IUPAC name of 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (CID 95842641) is 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide is NC(=O)c1cccc(C[C@@H]2COCCN(C(=O)c3cscn3)C2)n1.
What is the InChIKey of 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The InChIKey is RDRBFHOBBYIIJI-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O3S/c17-15(21)13-3-1-2-12(19-13)6-11-7-20(4-5-23-8-11)16(22)14-9-24-10-18-14/h1-3,9-11H,4-8H2,(H2,17,21)/t11-/m0/s1.
What are the key properties of 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 95842641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).