trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide

C12H15N3O3S — CID 94137832

IUPACtrans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)[C@@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c16-11(7-6-9(7)15(17)18)14-12-13-8-4-2-1-3-5-10(8)19-12/h7,9H,1-6H2,(H,13,14,16)/t7-,9-/m1/s1
InChIKeySMERGAXTSKZJEE-VXNVDRBHSA-N
MW281.34 g/mol
LogP2.02
Rot. Bonds3

About trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 94137832) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID94137832
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Nametrans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)[C@@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c16-11(7-6-9(7)15(17)18)14-12-13-8-4-2-1-3-5-10(8)19-12/h7,9H,1-6H2,(H,13,14,16)/t7-,9-/m1/s1
InChIKeySMERGAXTSKZJEE-VXNVDRBHSA-N
XLogP2.02
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 46972913
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
3-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)cyclopentane-1-carboxamide
CID 119743805
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119277026
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-2-carboxamide
CID 102554241
(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945089
9-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120984606
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 46972912
(1R,2S,4S)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 124782772

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide (CID 94137832) is trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide is O=C(Nc1nc2c(s1)CCCCC2)[C@@H]1C[C@H]1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is SMERGAXTSKZJEE-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-11(7-6-9(7)15(17)18)14-12-13-8-4-2-1-3-5-10(8)19-12/h7,9H,1-6H2,(H,13,14,16)/t7-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 94137832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).