(3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C22H25N3O4S2 — CID 125434074

IUPAC(3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOc1cc(NC(=O)C[C@H](c2ccsc2)n2cccc2)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H25N3O4S2/c1-29-21-14-18(6-7-19(21)25-11-4-5-13-31(25,27)28)23-22(26)15-20(17-8-12-30-16-17)24-9-2-3-10-24/h2-3,6-10,12,14,16,20H,4-5,11,13,15H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyINDCKNOJWJNMLZ-HXUWFJFHSA-N
MW459.59 g/mol
LogP4.11
Rot. Bonds7

About (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

(3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 125434074) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID125434074
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name(3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOc1cc(NC(=O)C[C@H](c2ccsc2)n2cccc2)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H25N3O4S2/c1-29-21-14-18(6-7-19(21)25-11-4-5-13-31(25,27)28)23-22(26)15-20(17-8-12-30-16-17)24-9-2-3-10-24/h2-3,6-10,12,14,16,20H,4-5,11,13,15H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyINDCKNOJWJNMLZ-HXUWFJFHSA-N
XLogP4.11
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432083
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303648
N-(6-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962816
(3R)-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434027
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963508
N'-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-N-(2-hydroxypropyl)oxamide
CID 75269759
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303605
N-(1-methylindol-5-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121240660
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906
N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-2-fluorobenzamide
CID 112505411
(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125123544
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea
CID 110303656

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 125434074) is (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is COc1cc(NC(=O)C[C@H](c2ccsc2)n2cccc2)ccc1N1CCCCS1(=O)=O.
What is the InChIKey of (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is INDCKNOJWJNMLZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-29-21-14-18(6-7-19(21)25-11-4-5-13-31(25,27)28)23-22(26)15-20(17-8-12-30-16-17)24-9-2-3-10-24/h2-3,6-10,12,14,16,20H,4-5,11,13,15H2,1H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
(3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 459.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125434074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).