4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C16H21ClN4OS — CID 2747143

IUPAC4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H21ClN4OS/c1-11(2)18-15(22)20-6-3-7-21(9-8-20)16-19-13-5-4-12(17)10-14(13)23-16/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)
InChIKeyHPJHVKZJZYPKEE-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.58
Rot. Bonds2

About 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 2747143) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID2747143
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H21ClN4OS/c1-11(2)18-15(22)20-6-3-7-21(9-8-20)16-19-13-5-4-12(17)10-14(13)23-16/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)
InChIKeyHPJHVKZJZYPKEE-UHFFFAOYSA-N
XLogP3.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 2747143) is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is HPJHVKZJZYPKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-11(2)18-15(22)20-6-3-7-21(9-8-20)16-19-13-5-4-12(17)10-14(13)23-16/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22).
What are the key properties of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 352.89 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2747143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).