N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

C19H23ClF3N5OS — CID 25266390

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIInChI=1S/C19H23ClF3N5OS/c1-18(2,3)14-11-30-16(25-14)26-17(29)28-6-4-5-27(7-8-28)15-13(20)9-12(10-24-15)19(21,22)23/h9-11H,4-8H2,1-3H3,(H,25,26,29)
InChIKeyHXUSMOHBIOMQPU-UHFFFAOYSA-N
MW461.94 g/mol
LogP5.25
Rot. Bonds2

About N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 25266390) has the molecular formula C19H23ClF3N5OS and a molecular weight of 461.94 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID25266390
Molecular FormulaC19H23ClF3N5OS
Molecular Weight461.94 g/mol
Exact Mass461.13
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIInChI=1S/C19H23ClF3N5OS/c1-18(2,3)14-11-30-16(25-14)26-17(29)28-6-4-5-27(7-8-28)15-13(20)9-12(10-24-15)19(21,22)23/h9-11H,4-8H2,1-3H3,(H,25,26,29)
InChIKeyHXUSMOHBIOMQPU-UHFFFAOYSA-N
XLogP5.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 25266390) is N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is CC(C)(C)c1csc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HXUSMOHBIOMQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5OS/c1-18(2,3)14-11-30-16(25-14)26-17(29)28-6-4-5-27(7-8-28)15-13(20)9-12(10-24-15)19(21,22)23/h9-11H,4-8H2,1-3H3,(H,25,26,29).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 461.94 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 25266390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).