N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide

C25H33N7O3S — CID 150869873

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3CC3CC3)s2)ccn1
InChIInChI=1S/C25H33N7O3S/c1-25(2,3)19-12-21(32(31-19)14-17-5-6-17)29-23(34)30-24-27-13-18(36-24)8-7-16-9-10-26-20(11-16)28-22(33)15-35-4/h9-13,17H,5-8,14-15H2,1-4H3,(H,26,28,33)(H2,27,29,30,34)
InChIKeyKTUOYPMKSVZBDN-UHFFFAOYSA-N
MW511.65 g/mol
LogP4.46
Rot. Bonds10

About N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide

N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide (PubChem CID 150869873) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide
PubChem CID150869873
Molecular FormulaC25H33N7O3S
Molecular Weight511.65 g/mol
Exact Mass511.24
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3CC3CC3)s2)ccn1
InChIInChI=1S/C25H33N7O3S/c1-25(2,3)19-12-21(32(31-19)14-17-5-6-17)29-23(34)30-24-27-13-18(36-24)8-7-16-9-10-26-20(11-16)28-22(33)15-35-4/h9-13,17H,5-8,14-15H2,1-4H3,(H,26,28,33)(H2,27,29,30,34)
InChIKeyKTUOYPMKSVZBDN-UHFFFAOYSA-N
XLogP4.46
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide (CID 150869873) is N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3CC3CC3)s2)ccn1.
What is the InChIKey of N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
The InChIKey is KTUOYPMKSVZBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-25(2,3)19-12-21(32(31-19)14-17-5-6-17)29-23(34)30-24-27-13-18(36-24)8-7-16-9-10-26-20(11-16)28-22(33)15-35-4/h9-13,17H,5-8,14-15H2,1-4H3,(H,26,28,33)(H2,27,29,30,34).
What are the key properties of N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 511.65 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 150869873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).