1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C19H29N5OS — CID 138382090

IUPAC1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1ncsc1CN1CCCN(C(=O)CCc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H29N5OS/c1-14-17(16(3)22(4)21-14)6-7-19(25)24-9-5-8-23(10-11-24)12-18-15(2)20-13-26-18/h13H,5-12H2,1-4H3
InChIKeyBKBUPIHGNDOLAU-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.47
Rot. Bonds5

About 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 138382090) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID138382090
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1ncsc1CN1CCCN(C(=O)CCc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H29N5OS/c1-14-17(16(3)22(4)21-14)6-7-19(25)24-9-5-8-23(10-11-24)12-18-15(2)20-13-26-18/h13H,5-12H2,1-4H3
InChIKeyBKBUPIHGNDOLAU-UHFFFAOYSA-N
XLogP2.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 138382090) is 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1ncsc1CN1CCCN(C(=O)CCc2c(C)nn(C)c2C)CC1.
What is the InChIKey of 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is BKBUPIHGNDOLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-14-17(16(3)22(4)21-14)6-7-19(25)24-9-5-8-23(10-11-24)12-18-15(2)20-13-26-18/h13H,5-12H2,1-4H3.
What are the key properties of 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 375.54 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 138382090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).