N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

C26H25N3O4S2 — CID 169198018

IUPACN-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCc1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc3c(c2)Oc2ccccc2S3)c1
InChIInChI=1S/C26H25N3O4S2/c1-16-11-18(34-15-16)13-27-26(32)19-5-4-10-29(19)24(30)14-28-25(31)17-8-9-23-21(12-17)33-20-6-2-3-7-22(20)35-23/h2-3,6-9,11-12,15,19H,4-5,10,13-14H2,1H3,(H,27,32)(H,28,31)
InChIKeySXUSFWRGAIBJRF-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.35
Rot. Bonds6

About N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 169198018) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID169198018
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC NameN-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCc1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc3c(c2)Oc2ccccc2S3)c1
InChIInChI=1S/C26H25N3O4S2/c1-16-11-18(34-15-16)13-27-26(32)19-5-4-10-29(19)24(30)14-28-25(31)17-8-9-23-21(12-17)33-20-6-2-3-7-22(20)35-23/h2-3,6-9,11-12,15,19H,4-5,10,13-14H2,1H3,(H,27,32)(H,28,31)
InChIKeySXUSFWRGAIBJRF-UHFFFAOYSA-N
XLogP4.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174209206
(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 170962946
(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 170962719
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395716
(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 170297801
1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 155144649
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395693
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol
CID 169198070
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
CID 163225997
(8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174196996
N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174197045
(8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963322

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (CID 169198018) is N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is Cc1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc3c(c2)Oc2ccccc2S3)c1.
What is the InChIKey of N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is SXUSFWRGAIBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-16-11-18(34-15-16)13-27-26(32)19-5-4-10-29(19)24(30)14-28-25(31)17-8-9-23-21(12-17)33-20-6-2-3-7-22(20)35-23/h2-3,6-9,11-12,15,19H,4-5,10,13-14H2,1H3,(H,27,32)(H,28,31).
What are the key properties of N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169198018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).