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

C17H29N5OS — CID 126787790

IUPACN-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCN1CCCCC1CNC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H29N5OS/c1-2-20-8-4-3-6-15(20)14-19-16(23)21-9-5-10-22(12-11-21)17-18-7-13-24-17/h7,13,15H,2-6,8-12,14H2,1H3,(H,19,23)
InChIKeyIQKZTQYBRPDCMF-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.24
Rot. Bonds4

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

N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 126787790) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID126787790
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC NameN-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCN1CCCCC1CNC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H29N5OS/c1-2-20-8-4-3-6-15(20)14-19-16(23)21-9-5-10-22(12-11-21)17-18-7-13-24-17/h7,13,15H,2-6,8-12,14H2,1H3,(H,19,23)
InChIKeyIQKZTQYBRPDCMF-UHFFFAOYSA-N
XLogP2.24
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 126787790) is N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is CCN1CCCCC1CNC(=O)N1CCCN(c2nccs2)CC1.
What is the InChIKey of N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is IQKZTQYBRPDCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-2-20-8-4-3-6-15(20)14-19-16(23)21-9-5-10-22(12-11-21)17-18-7-13-24-17/h7,13,15H,2-6,8-12,14H2,1H3,(H,19,23).
What are the key properties of N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126787790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).