N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide

C29H31N7O3S — CID 43913923

IUPACN-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C29H31N7O3S/c1-18(2)20-7-9-21(10-8-20)35-32-25-15-19(3)24(17-26(25)33-35)30-29(40)31-28(37)23-16-22(36(38)39)11-12-27(23)34-13-5-4-6-14-34/h7-12,15-18H,4-6,13-14H2,1-3H3,(H2,30,31,37,40)
InChIKeyATBWDPGLLQBAKL-UHFFFAOYSA-N
MW557.68 g/mol
LogP5.88
Rot. Bonds6

About N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 43913923) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID43913923
Molecular FormulaC29H31N7O3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC NameN-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C29H31N7O3S/c1-18(2)20-7-9-21(10-8-20)35-32-25-15-19(3)24(17-26(25)33-35)30-29(40)31-28(37)23-16-22(36(38)39)11-12-27(23)34-13-5-4-6-14-34/h7-12,15-18H,4-6,13-14H2,1-3H3,(H2,30,31,37,40)
InChIKeyATBWDPGLLQBAKL-UHFFFAOYSA-N
XLogP5.88
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 3909196
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 3966652
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315276
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268
N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21170896
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5030952

Frequently Asked Questions

What is the IUPAC name of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 43913923) is N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide is Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is ATBWDPGLLQBAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-18(2)20-7-9-21(10-8-20)35-32-25-15-19(3)24(17-26(25)33-35)30-29(40)31-28(37)23-16-22(36(38)39)11-12-27(23)34-13-5-4-6-14-34/h7-12,15-18H,4-6,13-14H2,1-3H3,(H2,30,31,37,40).
What are the key properties of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 557.68 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 43913923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).