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

C17H19N7O3S2 — CID 55445067

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H19N7O3S2/c1-10(29-16-20-21-22-23(16)17(2,3)4)14(25)19-15-18-13(9-28-15)11-6-5-7-12(8-11)24(26)27/h5-10H,1-4H3,(H,18,19,25)
InChIKeyGLHIWWOKEAWTID-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.58
Rot. Bonds6

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

2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 55445067) has the molecular formula C17H19N7O3S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID55445067
Molecular FormulaC17H19N7O3S2
Molecular Weight433.52 g/mol
Exact Mass433.10
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H19N7O3S2/c1-10(29-16-20-21-22-23(16)17(2,3)4)14(25)19-15-18-13(9-28-15)11-6-5-7-12(8-11)24(26)27/h5-10H,1-4H3,(H,18,19,25)
InChIKeyGLHIWWOKEAWTID-UHFFFAOYSA-N
XLogP3.58
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.58
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-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 46642116
(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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2409291
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
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
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18900579
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899067
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 55445067) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is CC(Sc1nnnn1C(C)(C)C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is GLHIWWOKEAWTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S2/c1-10(29-16-20-21-22-23(16)17(2,3)4)14(25)19-15-18-13(9-28-15)11-6-5-7-12(8-11)24(26)27/h5-10H,1-4H3,(H,18,19,25).
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 433.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55445067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).