N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

C13H21N5O2S — CID 47073418

IUPACN-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCc1csc(N2CCCN(CCC(=O)NC(N)=O)CC2)n1
InChIInChI=1S/C13H21N5O2S/c1-10-9-21-13(15-10)18-5-2-4-17(7-8-18)6-3-11(19)16-12(14)20/h9H,2-8H2,1H3,(H3,14,16,19,20)
InChIKeyNHQKNTYHNOWEMR-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.55
Rot. Bonds4

About N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 47073418) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID47073418
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCc1csc(N2CCCN(CCC(=O)NC(N)=O)CC2)n1
InChIInChI=1S/C13H21N5O2S/c1-10-9-21-13(15-10)18-5-2-4-17(7-8-18)6-3-11(19)16-12(14)20/h9H,2-8H2,1H3,(H3,14,16,19,20)
InChIKeyNHQKNTYHNOWEMR-UHFFFAOYSA-N
XLogP0.55
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (CID 47073418) is N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is Cc1csc(N2CCCN(CCC(=O)NC(N)=O)CC2)n1.
What is the InChIKey of N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is NHQKNTYHNOWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-10-9-21-13(15-10)18-5-2-4-17(7-8-18)6-3-11(19)16-12(14)20/h9H,2-8H2,1H3,(H3,14,16,19,20).
What are the key properties of N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 311.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 47073418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).