2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C16H15N7O3S2 — CID 46642116

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H15N7O3S2/c1-9(28-16-19-20-21-22(16)11-5-6-11)14(24)18-15-17-13(8-27-15)10-3-2-4-12(7-10)23(25)26/h2-4,7-9,11H,5-6H2,1H3,(H,17,18,24)
InChIKeyIFQKMXXWRBRIPG-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.16
Rot. Bonds7

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 46642116) has the molecular formula C16H15N7O3S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID46642116
Molecular FormulaC16H15N7O3S2
Molecular Weight417.48 g/mol
Exact Mass417.07
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H15N7O3S2/c1-9(28-16-19-20-21-22(16)11-5-6-11)14(24)18-15-17-13(8-27-15)10-3-2-4-12(7-10)23(25)26/h2-4,7-9,11H,5-6H2,1H3,(H,17,18,24)
InChIKeyIFQKMXXWRBRIPG-UHFFFAOYSA-N
XLogP3.16
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55445067
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51244965
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 40956572
(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 9465670
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2409291
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23743450
(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 40956577
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899067
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 4858615
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 60564202
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900651

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 46642116) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is CC(Sc1nnnn1C1CC1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is IFQKMXXWRBRIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3S2/c1-9(28-16-19-20-21-22(16)11-5-6-11)14(24)18-15-17-13(8-27-15)10-3-2-4-12(7-10)23(25)26/h2-4,7-9,11H,5-6H2,1H3,(H,17,18,24).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 417.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 46642116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).