[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

C19H23N5OS2 — CID 86905531

IUPAC[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H23N5OS2/c1-14-17(27-18(21-14)16-4-9-26-13-16)19(25)24-6-3-5-23(7-8-24)12-15-10-20-22(2)11-15/h4,9-11,13H,3,5-8,12H2,1-2H3
InChIKeyDNZAAXZTTWJGCV-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.26
Rot. Bonds4

About [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (PubChem CID 86905531) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
PubChem CID86905531
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H23N5OS2/c1-14-17(27-18(21-14)16-4-9-26-13-16)19(25)24-6-3-5-23(7-8-24)12-15-10-20-22(2)11-15/h4,9-11,13H,3,5-8,12H2,1-2H3
InChIKeyDNZAAXZTTWJGCV-UHFFFAOYSA-N
XLogP3.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9092541
N-ethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55912564
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 92515986
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 39979423
N,N-diethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 46547101
2,2-dimethyl-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021678
7-[[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656377
(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51237618
2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 47029944
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 17491465

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (CID 86905531) is [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccsc2)sc1C(=O)N1CCCN(Cc2cnn(C)c2)CC1.
What is the InChIKey of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is DNZAAXZTTWJGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-14-17(27-18(21-14)16-4-9-26-13-16)19(25)24-6-3-5-23(7-8-24)12-15-10-20-22(2)11-15/h4,9-11,13H,3,5-8,12H2,1-2H3.
What are the key properties of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 401.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 86905531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).