[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C17H23N5OS — CID 100893373

IUPAC[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1csc(N2CCCN(C(=O)[C@H]3C[C@H]3c3cnn(C)c3)CC2)n1
InChIInChI=1S/C17H23N5OS/c1-12-11-24-17(19-12)22-5-3-4-21(6-7-22)16(23)15-8-14(15)13-9-18-20(2)10-13/h9-11,14-15H,3-8H2,1-2H3/t14-,15-/m0/s1
InChIKeyDDDANOPYWUYBRI-GJZGRUSLSA-N
MW345.47 g/mol
LogP2.03
Rot. Bonds3

About [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 100893373) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID100893373
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1csc(N2CCCN(C(=O)[C@H]3C[C@H]3c3cnn(C)c3)CC2)n1
InChIInChI=1S/C17H23N5OS/c1-12-11-24-17(19-12)22-5-3-4-21(6-7-22)16(23)15-8-14(15)13-9-18-20(2)10-13/h9-11,14-15H,3-8H2,1-2H3/t14-,15-/m0/s1
InChIKeyDDDANOPYWUYBRI-GJZGRUSLSA-N
XLogP2.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56821682
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 95590745
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 95590974
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 94168140
[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 129427690
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 95585896
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514
(4-cyclopentylpiperazin-1-yl)-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590740
(4-cyclopentylpiperazin-1-yl)-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590738
cyclohexyl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 110710911
(1-hydroxycyclopentyl)-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 110907587
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 56821659

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 100893373) is [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is Cc1csc(N2CCCN(C(=O)[C@H]3C[C@H]3c3cnn(C)c3)CC2)n1.
What is the InChIKey of [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DDDANOPYWUYBRI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-11-24-17(19-12)22-5-3-4-21(6-7-22)16(23)15-8-14(15)13-9-18-20(2)10-13/h9-11,14-15H,3-8H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 100893373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).