(1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

C19H24ClN5O2S — CID 169420030

IUPAC(1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCc1ncsc1CCNC(=O)[C@@H]1C[C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]21
InChIInChI=1S/C19H24ClN5O2S/c1-11-16(28-10-22-11)3-5-21-18(26)13-7-12-4-6-25(8-14(12)13)19(27)17-15(20)9-24(2)23-17/h9-10,12-14H,3-8H2,1-2H3,(H,21,26)/t12-,13-,14-/m1/s1
InChIKeyWMONFLNWSNWMTB-MGPQQGTHSA-N
MW421.95 g/mol
LogP2.30
Rot. Bonds5

About (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 169420030) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID169420030
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC Name(1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCc1ncsc1CCNC(=O)[C@@H]1C[C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]21
InChIInChI=1S/C19H24ClN5O2S/c1-11-16(28-10-22-11)3-5-21-18(26)13-7-12-4-6-25(8-14(12)13)19(27)17-15(20)9-24(2)23-17/h9-10,12-14H,3-8H2,1-2H3,(H,21,26)/t12-,13-,14-/m1/s1
InChIKeyWMONFLNWSNWMTB-MGPQQGTHSA-N
XLogP2.30
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 169420030) is (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is Cc1ncsc1CCNC(=O)[C@@H]1C[C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]21.
What is the InChIKey of (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is WMONFLNWSNWMTB-MGPQQGTHSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-11-16(28-10-22-11)3-5-21-18(26)13-7-12-4-6-25(8-14(12)13)19(27)17-15(20)9-24(2)23-17/h9-10,12-14H,3-8H2,1-2H3,(H,21,26)/t12-,13-,14-/m1/s1.
What are the key properties of (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 421.95 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-3-(4-chloro-1-methylpyrazole-3-carbonyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 169420030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).