4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

C14H21N5O2S — CID 48795302

IUPAC4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)CN1CCCN(C(=O)Nc2nc(C3CC3)cs2)CC1
InChIInChI=1S/C14H21N5O2S/c15-12(20)8-18-4-1-5-19(7-6-18)14(21)17-13-16-11(9-22-13)10-2-3-10/h9-10H,1-8H2,(H2,15,20)(H,16,17,21)
InChIKeySPFKNKJPJZSOKG-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.05
Rot. Bonds4

About 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 48795302) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID48795302
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)CN1CCCN(C(=O)Nc2nc(C3CC3)cs2)CC1
InChIInChI=1S/C14H21N5O2S/c15-12(20)8-18-4-1-5-19(7-6-18)14(21)17-13-16-11(9-22-13)10-2-3-10/h9-10H,1-8H2,(H2,15,20)(H,16,17,21)
InChIKeySPFKNKJPJZSOKG-UHFFFAOYSA-N
XLogP1.05
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 48795302) is 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is NC(=O)CN1CCCN(C(=O)Nc2nc(C3CC3)cs2)CC1.
What is the InChIKey of 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is SPFKNKJPJZSOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c15-12(20)8-18-4-1-5-19(7-6-18)14(21)17-13-16-11(9-22-13)10-2-3-10/h9-10H,1-8H2,(H2,15,20)(H,16,17,21).
What are the key properties of 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 48795302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).