2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide

C25H27N3O3S — CID 71148118

IUPAC2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCOc3ccccc32)sc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H27N3O3S/c1-17-23(32-25(26-17)28-14-15-30-22-12-6-5-11-20(22)28)24(29)27-19-10-7-13-21(19)31-16-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,21H,7,10,13-16H2,1H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyHUOKUBAIBWILBD-FPOVZHCZSA-N
MW449.58 g/mol
LogP4.85
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide

2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide (PubChem CID 71148118) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide
PubChem CID71148118
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCOc3ccccc32)sc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H27N3O3S/c1-17-23(32-25(26-17)28-14-15-30-22-12-6-5-11-20(22)28)24(29)27-19-10-7-13-21(19)31-16-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,21H,7,10,13-16H2,1H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyHUOKUBAIBWILBD-FPOVZHCZSA-N
XLogP4.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide (CID 71148118) is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide is Cc1nc(N2CCOc3ccccc32)sc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HUOKUBAIBWILBD-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17-23(32-25(26-17)28-14-15-30-22-12-6-5-11-20(22)28)24(29)27-19-10-7-13-21(19)31-16-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,21H,7,10,13-16H2,1H3,(H,27,29)/t19-,21-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide?
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71148118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).