(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone

C16H18N4O3S2 — CID 119374541

IUPAC(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCc1csc(Sc2ccc(C(=O)N3CCC(N)CC3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H18N4O3S2/c1-10-9-24-16(18-10)25-14-3-2-11(8-13(14)20(22)23)15(21)19-6-4-12(17)5-7-19/h2-3,8-9,12H,4-7,17H2,1H3
InChIKeyJTRUWHPKNICWSH-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.07
Rot. Bonds4

About (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone

(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 119374541) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
PubChem CID119374541
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCc1csc(Sc2ccc(C(=O)N3CCC(N)CC3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H18N4O3S2/c1-10-9-24-16(18-10)25-14-3-2-11(8-13(14)20(22)23)15(21)19-6-4-12(17)5-7-19/h2-3,8-9,12H,4-7,17H2,1H3
InChIKeyJTRUWHPKNICWSH-UHFFFAOYSA-N
XLogP3.07
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119374540
(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 78769441
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 27782438
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693300
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
N-cyclohexyl-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27670596
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55987779

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone (CID 119374541) is (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone is Cc1csc(Sc2ccc(C(=O)N3CCC(N)CC3)cc2[N+](=O)[O-])n1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
The InChIKey is JTRUWHPKNICWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-10-9-24-16(18-10)25-14-3-2-11(8-13(14)20(22)23)15(21)19-6-4-12(17)5-7-19/h2-3,8-9,12H,4-7,17H2,1H3.
What are the key properties of (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone?
(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 378.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 119374541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).