1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid

C25H26Cl2N6O3S2 — CID 139323952

IUPAC1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCC3CNCC32)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C25H26Cl2N6O3S2/c26-16-8-19(37-12-16)20-23(33-6-3-14-9-28-11-18(14)33)38-25(30-20)31-22(34)15-7-17(27)21(29-10-15)32-4-1-13(2-5-32)24(35)36/h7-8,10,12-14,18,28H,1-6,9,11H2,(H,35,36)(H,30,31,34)
InChIKeyPLISVHPVYKECMU-UHFFFAOYSA-N
MW593.56 g/mol
LogP4.92
Rot. Bonds6

About 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 139323952) has the molecular formula C25H26Cl2N6O3S2 and a molecular weight of 593.56 g/mol. Its IUPAC name is 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID139323952
Molecular FormulaC25H26Cl2N6O3S2
Molecular Weight593.56 g/mol
Exact Mass592.09
IUPAC Name1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCC3CNCC32)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C25H26Cl2N6O3S2/c26-16-8-19(37-12-16)20-23(33-6-3-14-9-28-11-18(14)33)38-25(30-20)31-22(34)15-7-17(27)21(29-10-15)32-4-1-13(2-5-32)24(35)36/h7-8,10,12-14,18,28H,1-6,9,11H2,(H,35,36)(H,30,31,34)
InChIKeyPLISVHPVYKECMU-UHFFFAOYSA-N
XLogP4.92
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.56
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid (CID 139323952) is 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCC3CNCC32)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is PLISVHPVYKECMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O3S2/c26-16-8-19(37-12-16)20-23(33-6-3-14-9-28-11-18(14)33)38-25(30-20)31-22(34)15-7-17(27)21(29-10-15)32-4-1-13(2-5-32)24(35)36/h7-8,10,12-14,18,28H,1-6,9,11H2,(H,35,36)(H,30,31,34).
What are the key properties of 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 593.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139323952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).