1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C29H32Cl2N6O5S2 — CID 139298581

IUPAC1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1cc(Cl)cs1
InChIInChI=1S/C29H32Cl2N6O5S2/c1-29(2,3)42-28(41)37-13-18-10-19(37)12-36(18)25-22(21-9-17(30)14-43-21)33-27(44-25)34-24(38)16-8-20(31)23(32-11-16)35-6-4-15(5-7-35)26(39)40/h8-9,11,14-15,18-19H,4-7,10,12-13H2,1-3H3,(H,39,40)(H,33,34,38)
InChIKeyDOZWBCBPNZFWHT-UHFFFAOYSA-N
MW679.65 g/mol
LogP6.32
Rot. Bonds6

About 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 139298581) has the molecular formula C29H32Cl2N6O5S2 and a molecular weight of 679.65 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID139298581
Molecular FormulaC29H32Cl2N6O5S2
Molecular Weight679.65 g/mol
Exact Mass678.13
IUPAC Name1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1cc(Cl)cs1
InChIInChI=1S/C29H32Cl2N6O5S2/c1-29(2,3)42-28(41)37-13-18-10-19(37)12-36(18)25-22(21-9-17(30)14-43-21)33-27(44-25)34-24(38)16-8-20(31)23(32-11-16)35-6-4-15(5-7-35)26(39)40/h8-9,11,14-15,18-19H,4-7,10,12-13H2,1-3H3,(H,39,40)(H,33,34,38)
InChIKeyDOZWBCBPNZFWHT-UHFFFAOYSA-N
XLogP6.32
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 139298581) is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC1CN2c1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1cc(Cl)cs1.
What is the InChIKey of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is DOZWBCBPNZFWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O5S2/c1-29(2,3)42-28(41)37-13-18-10-19(37)12-36(18)25-22(21-9-17(30)14-43-21)33-27(44-25)34-24(38)16-8-20(31)23(32-11-16)35-6-4-15(5-7-35)26(39)40/h8-9,11,14-15,18-19H,4-7,10,12-13H2,1-3H3,(H,39,40)(H,33,34,38).
What are the key properties of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 679.65 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139298581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).