1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one

C14H21ClN2O2S — CID 107223676

IUPAC1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)c1ccc(Cl)s1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-11(14(19)12-3-4-13(15)20-12)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3
InChIKeyWPPCGSZDZNSNQN-UHFFFAOYSA-N
MW316.85 g/mol
LogP1.97
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one

1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 107223676) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID107223676
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)c1ccc(Cl)s1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-11(14(19)12-3-4-13(15)20-12)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3
InChIKeyWPPCGSZDZNSNQN-UHFFFAOYSA-N
XLogP1.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one (CID 107223676) is 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one is CC(C(=O)c1ccc(Cl)s1)N1CCCN(CCO)CC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WPPCGSZDZNSNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-11(14(19)12-3-4-13(15)20-12)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 316.85 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 107223676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).