N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide

C21H27N3O3S — CID 56551816

IUPACN-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c25-19-6-10-24(11-7-19)14-17-3-1-16(2-4-17)13-23-20(26)5-9-22-21(27)18-8-12-28-15-18/h1-4,8,12,15,19,25H,5-7,9-11,13-14H2,(H,22,27)(H,23,26)
InChIKeyHJNBLROFFJVZDL-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.14
Rot. Bonds8

About N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 56551816) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID56551816
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c25-19-6-10-24(11-7-19)14-17-3-1-16(2-4-17)13-23-20(26)5-9-22-21(27)18-8-12-28-15-18/h1-4,8,12,15,19,25H,5-7,9-11,13-14H2,(H,22,27)(H,23,26)
InChIKeyHJNBLROFFJVZDL-UHFFFAOYSA-N
XLogP2.14
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 56555081
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 56552120
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120565344
N-[3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]propyl]thiophene-3-carboxamide
CID 37482217
N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 35859231
4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide
CID 41311410
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
N-[3-oxo-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]propyl]thiophene-3-carboxamide
CID 154774741
N-[4-[(1-benzylpyrrolidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 18156372
4-chloro-N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]benzamide
CID 38400279
N-[4-[3-(4-methylpiperidin-1-yl)propylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 35417013
N-[[4-(chloromethyl)phenyl]methyl]thiophene-3-carboxamide
CID 107233527

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide (CID 56551816) is N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide is O=C(CCNC(=O)c1ccsc1)NCc1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is HJNBLROFFJVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c25-19-6-10-24(11-7-19)14-17-3-1-16(2-4-17)13-23-20(26)5-9-22-21(27)18-8-12-28-15-18/h1-4,8,12,15,19,25H,5-7,9-11,13-14H2,(H,22,27)(H,23,26).
What are the key properties of N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 56551816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).