N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide

C29H42N4O2S — CID 90291580

IUPACN-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCCCC1CCN(c2nc(C(=O)Nc3ccc(CN4CCCC4)cc3CC3CCOCC3)cs2)CC1
InChIInChI=1S/C29H42N4O2S/c1-2-5-22-8-14-33(15-9-22)29-31-27(21-36-29)28(34)30-26-7-6-24(20-32-12-3-4-13-32)19-25(26)18-23-10-16-35-17-11-23/h6-7,19,21-23H,2-5,8-18,20H2,1H3,(H,30,34)
InChIKeyRIZMNFAIBOPMTP-UHFFFAOYSA-N
MW510.75 g/mol
LogP5.98
Rot. Bonds9

About N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide

N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90291580) has the molecular formula C29H42N4O2S and a molecular weight of 510.75 g/mol. Its IUPAC name is N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID90291580
Molecular FormulaC29H42N4O2S
Molecular Weight510.75 g/mol
Exact Mass510.30
IUPAC NameN-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCCCC1CCN(c2nc(C(=O)Nc3ccc(CN4CCCC4)cc3CC3CCOCC3)cs2)CC1
InChIInChI=1S/C29H42N4O2S/c1-2-5-22-8-14-33(15-9-22)29-31-27(21-36-29)28(34)30-26-7-6-24(20-32-12-3-4-13-32)19-25(26)18-23-10-16-35-17-11-23/h6-7,19,21-23H,2-5,8-18,20H2,1H3,(H,30,34)
InChIKeyRIZMNFAIBOPMTP-UHFFFAOYSA-N
XLogP5.98
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide (CID 90291580) is N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide is CCCC1CCN(c2nc(C(=O)Nc3ccc(CN4CCCC4)cc3CC3CCOCC3)cs2)CC1.
What is the InChIKey of N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is RIZMNFAIBOPMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O2S/c1-2-5-22-8-14-33(15-9-22)29-31-27(21-36-29)28(34)30-26-7-6-24(20-32-12-3-4-13-32)19-25(26)18-23-10-16-35-17-11-23/h6-7,19,21-23H,2-5,8-18,20H2,1H3,(H,30,34).
What are the key properties of N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide?
N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 510.75 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90291580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).