N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide

C21H31N3O2S — CID 164633875

IUPACN-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide
SMILESO=C(c1ccsc1)N1CCC[C@H](N(CCN2CCCC2)C(=O)C2CCC2)C1
InChIInChI=1S/C21H31N3O2S/c25-20(18-8-14-27-16-18)23-11-4-7-19(15-23)24(21(26)17-5-3-6-17)13-12-22-9-1-2-10-22/h8,14,16-17,19H,1-7,9-13,15H2/t19-/m0/s1
InChIKeyWSRZHDWGCMVQJL-IBGZPJMESA-N
MW389.57 g/mol
LogP3.08
Rot. Bonds6

About N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide

N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide (PubChem CID 164633875) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide
PubChem CID164633875
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide
SMILESO=C(c1ccsc1)N1CCC[C@H](N(CCN2CCCC2)C(=O)C2CCC2)C1
InChIInChI=1S/C21H31N3O2S/c25-20(18-8-14-27-16-18)23-11-4-7-19(15-23)24(21(26)17-5-3-6-17)13-12-22-9-1-2-10-22/h8,14,16-17,19H,1-7,9-13,15H2/t19-/m0/s1
InChIKeyWSRZHDWGCMVQJL-IBGZPJMESA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide (CID 164633875) is N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide is O=C(c1ccsc1)N1CCC[C@H](N(CCN2CCCC2)C(=O)C2CCC2)C1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide?
The InChIKey is WSRZHDWGCMVQJL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O2S/c25-20(18-8-14-27-16-18)23-11-4-7-19(15-23)24(21(26)17-5-3-6-17)13-12-22-9-1-2-10-22/h8,14,16-17,19H,1-7,9-13,15H2/t19-/m0/s1.
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide?
N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide has a molecular weight of 389.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 164633875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).