(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide

C16H27N3O2S — CID 95606770

IUPAC(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](NCC1CCN(CCO)CC1)C(=O)NCc1cccs1
InChIInChI=1S/C16H27N3O2S/c1-13(16(21)18-12-15-3-2-10-22-15)17-11-14-4-6-19(7-5-14)8-9-20/h2-3,10,13-14,17,20H,4-9,11-12H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyZZRMWILXDHOYEP-ZDUSSCGKSA-N
MW325.48 g/mol
LogP1.05
Rot. Bonds8

About (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 95606770) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID95606770
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](NCC1CCN(CCO)CC1)C(=O)NCc1cccs1
InChIInChI=1S/C16H27N3O2S/c1-13(16(21)18-12-15-3-2-10-22-15)17-11-14-4-6-19(7-5-14)8-9-20/h2-3,10,13-14,17,20H,4-9,11-12H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyZZRMWILXDHOYEP-ZDUSSCGKSA-N
XLogP1.05
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 111543644
N-[(1-methylpiperidin-4-yl)methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 16886515
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one
CID 95757642
N-[1-oxo-1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]propan-2-yl]thiophene-2-carboxamide
CID 49056517
(2R)-2-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9444129
(2S)-2-(4-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27070191
(3R)-3-cyclopropyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 94820546
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 16887280
(2R)-2-[[(3R,4S)-1-acetyl-3-ethylpiperidin-4-yl]amino]-N-(thiophen-2-ylmethyl)propanamide
CID 98791446
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259
N-[1-[(1-ethylpiperidin-4-yl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51092774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide (CID 95606770) is (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide is C[C@H](NCC1CCN(CCO)CC1)C(=O)NCc1cccs1.
What is the InChIKey of (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is ZZRMWILXDHOYEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-13(16(21)18-12-15-3-2-10-22-15)17-11-14-4-6-19(7-5-14)8-9-20/h2-3,10,13-14,17,20H,4-9,11-12H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 325.48 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 95606770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).