N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

C17H23N3O2S — CID 111433112

IUPACN-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)NCC3(O)CCCCCC3)c2)cs1
InChIInChI=1S/C17H23N3O2S/c1-12-20-15(10-23-12)13-8-14(18-9-13)16(21)19-11-17(22)6-4-2-3-5-7-17/h8-10,18,22H,2-7,11H2,1H3,(H,19,21)
InChIKeyMIDSOLMPOWUSAY-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.26
Rot. Bonds4

About N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 111433112) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID111433112
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)NCC3(O)CCCCCC3)c2)cs1
InChIInChI=1S/C17H23N3O2S/c1-12-20-15(10-23-12)13-8-14(18-9-13)16(21)19-11-17(22)6-4-2-3-5-7-17/h8-10,18,22H,2-7,11H2,1H3,(H,19,21)
InChIKeyMIDSOLMPOWUSAY-UHFFFAOYSA-N
XLogP3.26
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide (CID 111433112) is N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide is Cc1nc(-c2c[nH]c(C(=O)NCC3(O)CCCCCC3)c2)cs1.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is MIDSOLMPOWUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-20-15(10-23-12)13-8-14(18-9-13)16(21)19-11-17(22)6-4-2-3-5-7-17/h8-10,18,22H,2-7,11H2,1H3,(H,19,21).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 111433112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).