(1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone

C17H21N5O4S — CID 172884495

IUPAC(1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone
SMILESCn1cc(C(=O)N2CCCOC3(C2)CN(C(=O)c2nccs2)CCO3)cn1
InChIInChI=1S/C17H21N5O4S/c1-20-10-13(9-19-20)15(23)21-4-2-6-25-17(11-21)12-22(5-7-26-17)16(24)14-18-3-8-27-14/h3,8-10H,2,4-7,11-12H2,1H3
InChIKeyHGLPJNCLWOIOSM-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.61
Rot. Bonds2

About (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone

(1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone (PubChem CID 172884495) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone
PubChem CID172884495
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name(1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone
SMILESCn1cc(C(=O)N2CCCOC3(C2)CN(C(=O)c2nccs2)CCO3)cn1
InChIInChI=1S/C17H21N5O4S/c1-20-10-13(9-19-20)15(23)21-4-2-6-25-17(11-21)12-22(5-7-26-17)16(24)14-18-3-8-27-14/h3,8-10H,2,4-7,11-12H2,1H3
InChIKeyHGLPJNCLWOIOSM-UHFFFAOYSA-N
XLogP0.61
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone
CID 171318412
(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone
CID 171318422
3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one
CID 171318401
[8-[(1-methylpyrazol-4-yl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 172884584
(8-methyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-3-ylmethanone
CID 172884571
(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone
CID 171318293
(4-methylpiperazin-1-yl)-(1,3-thiazol-2-yl)methanone
CID 110695913
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-2-yl)methanone
CID 118562197
(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 172884509
(1-methylpyrazol-4-yl)-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone
CID 172902883
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone (CID 172884495) is (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone is Cn1cc(C(=O)N2CCCOC3(C2)CN(C(=O)c2nccs2)CCO3)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone?
The InChIKey is HGLPJNCLWOIOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-20-10-13(9-19-20)15(23)21-4-2-6-25-17(11-21)12-22(5-7-26-17)16(24)14-18-3-8-27-14/h3,8-10H,2,4-7,11-12H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone?
(1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone has a molecular weight of 391.45 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone is sourced from PubChem (CID 172884495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).