(4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide

C19H27N5OS — CID 94169260

IUPAC(4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide
SMILESCN(C)CCc1nnc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)s1
InChIInChI=1S/C19H27N5OS/c1-23(2)13-11-17-21-22-18(26-17)20-19(25)24-12-6-9-16(10-14-24)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,22,25)/t16-/m0/s1
InChIKeyMJQDCTCKTPFDEJ-INIZCTEOSA-N
MW373.53 g/mol
LogP3.44
Rot. Bonds5

About (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide

(4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide (PubChem CID 94169260) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide
PubChem CID94169260
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide
SMILESCN(C)CCc1nnc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)s1
InChIInChI=1S/C19H27N5OS/c1-23(2)13-11-17-21-22-18(26-17)20-19(25)24-12-6-9-16(10-14-24)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,22,25)/t16-/m0/s1
InChIKeyMJQDCTCKTPFDEJ-INIZCTEOSA-N
XLogP3.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide?
The IUPAC name of (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide (CID 94169260) is (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide.
What is the SMILES notation for (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide?
The canonical SMILES for (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide is CN(C)CCc1nnc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)s1.
What is the InChIKey of (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide?
The InChIKey is MJQDCTCKTPFDEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-23(2)13-11-17-21-22-18(26-17)20-19(25)24-12-6-9-16(10-14-24)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,22,25)/t16-/m0/s1.
What are the key properties of (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide?
(4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide has a molecular weight of 373.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide is sourced from PubChem (CID 94169260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).