N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide

C17H19N3O4S — CID 97077643

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
SMILESO=C(CC[C@@H]1CCCCO1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H19N3O4S/c21-16(8-7-14-6-1-2-9-24-14)19-17-18-15(11-25-17)12-4-3-5-13(10-12)20(22)23/h3-5,10-11,14H,1-2,6-9H2,(H,18,19,21)/t14-/m0/s1
InChIKeyBAHNSLLLENLNNZ-AWEZNQCLSA-N
MW361.42 g/mol
LogP4.01
Rot. Bonds6

About N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide (PubChem CID 97077643) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
PubChem CID97077643
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
SMILESO=C(CC[C@@H]1CCCCO1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H19N3O4S/c21-16(8-7-14-6-1-2-9-24-14)19-17-18-15(11-25-17)12-4-3-5-13(10-12)20(22)23/h3-5,10-11,14H,1-2,6-9H2,(H,18,19,21)/t14-/m0/s1
InChIKeyBAHNSLLLENLNNZ-AWEZNQCLSA-N
XLogP4.01
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxolan-2-yl]propanamide
CID 51937676
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25330286
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
3-[(2R)-oxolan-2-yl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 94090182
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739
2-acetamido-2-cyclopentyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 55461517
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23831503
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23861696
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide (CID 97077643) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide is O=C(CC[C@@H]1CCCCO1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide?
The InChIKey is BAHNSLLLENLNNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-16(8-7-14-6-1-2-9-24-14)19-17-18-15(11-25-17)12-4-3-5-13(10-12)20(22)23/h3-5,10-11,14H,1-2,6-9H2,(H,18,19,21)/t14-/m0/s1.
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide?
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide has a molecular weight of 361.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide is sourced from PubChem (CID 97077643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).