4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine

C20H27ClN4S2 — CID 134342821

IUPAC4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine
SMILESNc1nc(-c2cc(Cl)cs2)c(N2CCC3C(CCN3C3CCCCC3)C2)s1
InChIInChI=1S/C20H27ClN4S2/c21-14-10-17(26-12-14)18-19(27-20(22)23-18)24-8-7-16-13(11-24)6-9-25(16)15-4-2-1-3-5-15/h10,12-13,15-16H,1-9,11H2,(H2,22,23)
InChIKeyRJEPGBZSXHUXHC-UHFFFAOYSA-N
MW423.05 g/mol
LogP5.34
Rot. Bonds3

About 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine

4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine (PubChem CID 134342821) has the molecular formula C20H27ClN4S2 and a molecular weight of 423.05 g/mol. Its IUPAC name is 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine
PubChem CID134342821
Molecular FormulaC20H27ClN4S2
Molecular Weight423.05 g/mol
Exact Mass422.14
IUPAC Name4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine
SMILESNc1nc(-c2cc(Cl)cs2)c(N2CCC3C(CCN3C3CCCCC3)C2)s1
InChIInChI=1S/C20H27ClN4S2/c21-14-10-17(26-12-14)18-19(27-20(22)23-18)24-8-7-16-13(11-24)6-9-25(16)15-4-2-1-3-5-15/h10,12-13,15-16H,1-9,11H2,(H2,22,23)
InChIKeyRJEPGBZSXHUXHC-UHFFFAOYSA-N
XLogP5.34
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.05
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine (CID 134342821) is 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine is Nc1nc(-c2cc(Cl)cs2)c(N2CCC3C(CCN3C3CCCCC3)C2)s1.
What is the InChIKey of 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine?
The InChIKey is RJEPGBZSXHUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4S2/c21-14-10-17(26-12-14)18-19(27-20(22)23-18)24-8-7-16-13(11-24)6-9-25(16)15-4-2-1-3-5-15/h10,12-13,15-16H,1-9,11H2,(H2,22,23).
What are the key properties of 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine?
4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine has a molecular weight of 423.05 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 134342821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).