(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C18H26N6O2S — CID 92701570

IUPAC(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1
InChIInChI=1S/C18H26N6O2S/c25-16(19-5-9-22-10-12-26-13-11-22)15-4-3-8-24(14-15)18-21-20-17(27-18)23-6-1-2-7-23/h1-2,6-7,15H,3-5,8-14H2,(H,19,25)/t15-/m0/s1
InChIKeyNTCXMJPBMXFOAI-HNNXBMFYSA-N
MW390.51 g/mol
LogP0.99
Rot. Bonds6

About (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 92701570) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID92701570
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1
InChIInChI=1S/C18H26N6O2S/c25-16(19-5-9-22-10-12-26-13-11-22)15-4-3-8-24(14-15)18-21-20-17(27-18)23-6-1-2-7-23/h1-2,6-7,15H,3-5,8-14H2,(H,19,25)/t15-/m0/s1
InChIKeyNTCXMJPBMXFOAI-HNNXBMFYSA-N
XLogP0.99
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92668481
N-(3-propan-2-yloxypropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889432
N-[3-[cyclohexyl(methyl)amino]propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926481
N-[(2-chlorophenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889395
(3S)-N-(4-methylcyclohexyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701562
(3R)-N-(4-methylcyclohexyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701561
N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926428
1-methyl-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 110849698
N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926438
N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 3240892
1-(1-butylbenzimidazol-2-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 42880667
N-(4-methoxyphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926402

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 92701570) is (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is O=C(NCCN1CCOCC1)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1.
What is the InChIKey of (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is NTCXMJPBMXFOAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c25-16(19-5-9-22-10-12-26-13-11-22)15-4-3-8-24(14-15)18-21-20-17(27-18)23-6-1-2-7-23/h1-2,6-7,15H,3-5,8-14H2,(H,19,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92701570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).