N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide

C13H21N3O2S — CID 111596929

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
SMILESCc1nccn1CCCC(=O)NCC1(O)CCSC1
InChIInChI=1S/C13H21N3O2S/c1-11-14-5-7-16(11)6-2-3-12(17)15-9-13(18)4-8-19-10-13/h5,7,18H,2-4,6,8-10H2,1H3,(H,15,17)
InChIKeySZWAXYZNWJJMSG-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.96
Rot. Bonds6

About N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide

N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide (PubChem CID 111596929) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
PubChem CID111596929
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
SMILESCc1nccn1CCCC(=O)NCC1(O)CCSC1
InChIInChI=1S/C13H21N3O2S/c1-11-14-5-7-16(11)6-2-3-12(17)15-9-13(18)4-8-19-10-13/h5,7,18H,2-4,6,8-10H2,1H3,(H,15,17)
InChIKeySZWAXYZNWJJMSG-UHFFFAOYSA-N
XLogP0.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-7-(2-methylimidazol-1-yl)heptanamide
CID 54522614
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111507214
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
N-(5-amino-2-fluorophenyl)-4-(2-methylimidazol-1-yl)butanamide
CID 16784484
5-(2-methylimidazol-1-yl)-N-propan-2-ylpentanamide
CID 54508862
1-amino-N-[4-(2-methylimidazol-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119892474
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97074746
N-(3-hydroxy-3-phenylpropyl)-4-(2-methylimidazol-1-yl)butanamide
CID 111471950
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
4-(2-methylimidazol-1-yl)-N-(2,4,5-trimethylpyrazol-3-yl)butanamide
CID 56782546
4-(2-methylimidazol-1-yl)-N,N-dipropylbutanamide
CID 19965025

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide (CID 111596929) is N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide is Cc1nccn1CCCC(=O)NCC1(O)CCSC1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide?
The InChIKey is SZWAXYZNWJJMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-11-14-5-7-16(11)6-2-3-12(17)15-9-13(18)4-8-19-10-13/h5,7,18H,2-4,6,8-10H2,1H3,(H,15,17).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide?
N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide has a molecular weight of 283.40 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide is sourced from PubChem (CID 111596929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).