N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide

C21H27ClN4O2S — CID 86880037

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1nc(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cs1
InChIInChI=1S/C21H27ClN4O2S/c1-21(2,3)19-24-15(14-29-19)13-23-20(28)26-10-6-9-25(11-12-26)18(27)16-7-4-5-8-17(16)22/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,23,28)
InChIKeyYVCHIIRBFPARGA-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.15
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 86880037) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID86880037
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1nc(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cs1
InChIInChI=1S/C21H27ClN4O2S/c1-21(2,3)19-24-15(14-29-19)13-23-20(28)26-10-6-9-25(11-12-26)18(27)16-7-4-5-8-17(16)22/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,23,28)
InChIKeyYVCHIIRBFPARGA-UHFFFAOYSA-N
XLogP4.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide (CID 86880037) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1nc(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cs1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YVCHIIRBFPARGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-21(2,3)19-24-15(14-29-19)13-23-20(28)26-10-6-9-25(11-12-26)18(27)16-7-4-5-8-17(16)22/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,23,28).
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86880037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).