N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide

C31H38N4O3S — CID 23911989

IUPACN-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C31H38N4O3S/c1-19-15-25(27(35(37)38)16-20(19)2)33-29(36)34-13-9-21(10-14-34)28-32-26(18-39-28)22-7-8-23-24(17-22)31(5,6)12-11-30(23,3)4/h7-8,15-18,21H,9-14H2,1-6H3,(H,33,36)
InChIKeyLFRBCNJZEVIWDO-UHFFFAOYSA-N
MW546.74 g/mol
LogP8.10
Rot. Bonds4

About N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide

N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 23911989) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
PubChem CID23911989
Molecular FormulaC31H38N4O3S
Molecular Weight546.74 g/mol
Exact Mass546.27
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C31H38N4O3S/c1-19-15-25(27(35(37)38)16-20(19)2)33-29(36)34-13-9-21(10-14-34)28-32-26(18-39-28)22-7-8-23-24(17-22)31(5,6)12-11-30(23,3)4/h7-8,15-18,21H,9-14H2,1-6H3,(H,33,36)
InChIKeyLFRBCNJZEVIWDO-UHFFFAOYSA-N
XLogP8.10
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 58.10
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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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 23911989) is N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is LFRBCNJZEVIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-19-15-25(27(35(37)38)16-20(19)2)33-29(36)34-13-9-21(10-14-34)28-32-26(18-39-28)22-7-8-23-24(17-22)31(5,6)12-11-30(23,3)4/h7-8,15-18,21H,9-14H2,1-6H3,(H,33,36).
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 546.74 g/mol, XLogP of 8.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 23911989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).