2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole

C16H22N4OS — CID 97463509

IUPAC2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2Cc3ccnn3C[C@@H](COCC3CC3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-2-13(1)11-21-12-14-7-19(10-16-17-5-6-22-16)9-15-3-4-18-20(15)8-14/h3-6,13-14H,1-2,7-12H2/t14-/m0/s1
InChIKeyZMASHAWQPYUTIQ-AWEZNQCLSA-N
MW318.45 g/mol
LogP2.40
Rot. Bonds6

About 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole

2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole (PubChem CID 97463509) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole
PubChem CID97463509
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2Cc3ccnn3C[C@@H](COCC3CC3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-2-13(1)11-21-12-14-7-19(10-16-17-5-6-22-16)9-15-3-4-18-20(15)8-14/h3-6,13-14H,1-2,7-12H2/t14-/m0/s1
InChIKeyZMASHAWQPYUTIQ-AWEZNQCLSA-N
XLogP2.40
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155836764
7-(ethoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131647388
(7S)-7-(ethoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463343
7-(cyclopropylmethoxymethyl)-5-[(3-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828028
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828201
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
7-(ethoxymethyl)-5-[(5-methylfuran-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131644437
(7R)-7-(ethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381865
2-[[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 118739801
7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832312
(7S)-5-[(5-methylthiophen-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381879
(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463430

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole (CID 97463509) is 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole is c1csc(CN2Cc3ccnn3C[C@@H](COCC3CC3)C2)n1.
What is the InChIKey of 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole?
The InChIKey is ZMASHAWQPYUTIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-2-13(1)11-21-12-14-7-19(10-16-17-5-6-22-16)9-15-3-4-18-20(15)8-14/h3-6,13-14H,1-2,7-12H2/t14-/m0/s1.
What are the key properties of 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole?
2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole has a molecular weight of 318.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97463509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).